(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-(1-methylbenzotriazol-5-yl)-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

C29H27BrF3N7O2 — CID 163383926

IUPAC(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-(1-methylbenzotriazol-5-yl)-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESCC(C)Cc1cnn2c3c(c(=O)n(-c4ccc5c(c4)nnn5C)c12)C[C@@H](C)N(C(=O)c1ccc(Br)c(C(F)(F)F)c1)C3
InChIInChI=1S/C29H27BrF3N7O2/c1-15(2)9-18-13-34-40-25-14-38(27(41)17-5-7-22(30)21(11-17)29(31,32)33)16(3)10-20(25)28(42)39(26(18)40)19-6-8-24-23(12-19)35-36-37(24)4/h5-8,11-13,15-16H,9-10,14H2,1-4H3/t16-/m1/s1
InChIKeyMBQOESPAOIQDLB-MRXNPFEDSA-N
MW642.48 g/mol
LogP5.33
Rot. Bonds4

About (11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-(1-methylbenzotriazol-5-yl)-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-(1-methylbenzotriazol-5-yl)-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (PubChem CID 163383926) has the molecular formula C29H27BrF3N7O2 and a molecular weight of 642.48 g/mol. Its IUPAC name is (11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-(1-methylbenzotriazol-5-yl)-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.

Molecular Properties

Compound Name(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-(1-methylbenzotriazol-5-yl)-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
PubChem CID163383926
Molecular FormulaC29H27BrF3N7O2
Molecular Weight642.48 g/mol
Exact Mass641.14
IUPAC Name(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-(1-methylbenzotriazol-5-yl)-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESCC(C)Cc1cnn2c3c(c(=O)n(-c4ccc5c(c4)nnn5C)c12)C[C@@H](C)N(C(=O)c1ccc(Br)c(C(F)(F)F)c1)C3
InChIInChI=1S/C29H27BrF3N7O2/c1-15(2)9-18-13-34-40-25-14-38(27(41)17-5-7-22(30)21(11-17)29(31,32)33)16(3)10-20(25)28(42)39(26(18)40)19-6-8-24-23(12-19)35-36-37(24)4/h5-8,11-13,15-16H,9-10,14H2,1-4H3/t16-/m1/s1
InChIKeyMBQOESPAOIQDLB-MRXNPFEDSA-N
XLogP5.33
TPSA90.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.48
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-(1-methylbenzotriazol-5-yl)-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-(1-methylbenzotriazol-5-yl)-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The IUPAC name of (11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-(1-methylbenzotriazol-5-yl)-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (CID 163383926) is (11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-(1-methylbenzotriazol-5-yl)-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.
What is the SMILES notation for (11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-(1-methylbenzotriazol-5-yl)-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The canonical SMILES for (11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-(1-methylbenzotriazol-5-yl)-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is CC(C)Cc1cnn2c3c(c(=O)n(-c4ccc5c(c4)nnn5C)c12)C[C@@H](C)N(C(=O)c1ccc(Br)c(C(F)(F)F)c1)C3.
What is the InChIKey of (11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-(1-methylbenzotriazol-5-yl)-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The InChIKey is MBQOESPAOIQDLB-MRXNPFEDSA-N. The full InChI is InChI=1S/C29H27BrF3N7O2/c1-15(2)9-18-13-34-40-25-14-38(27(41)17-5-7-22(30)21(11-17)29(31,32)33)16(3)10-20(25)28(42)39(26(18)40)19-6-8-24-23(12-19)35-36-37(24)4/h5-8,11-13,15-16H,9-10,14H2,1-4H3/t16-/m1/s1.
What are the key properties of (11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-(1-methylbenzotriazol-5-yl)-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-(1-methylbenzotriazol-5-yl)-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one has a molecular weight of 642.48 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-(1-methylbenzotriazol-5-yl)-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is sourced from PubChem (CID 163383926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).